2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]acetamide

C20H23N5O3S2 — CID 34645686

IUPAC2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]acetamide
SMILESCCc1ccccc1-n1cnnc1SCC(=O)NCc1cccc(S(=O)(=O)NC)c1
InChIInChI=1S/C20H23N5O3S2/c1-3-16-8-4-5-10-18(16)25-14-23-24-20(25)29-13-19(26)22-12-15-7-6-9-17(11-15)30(27,28)21-2/h4-11,14,21H,3,12-13H2,1-2H3,(H,22,26)
InChIKeyYFMJZXCPFUUJJV-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.15
Rot. Bonds9

About 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]acetamide

2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]acetamide (PubChem CID 34645686) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]acetamide
PubChem CID34645686
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC Name2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]acetamide
SMILESCCc1ccccc1-n1cnnc1SCC(=O)NCc1cccc(S(=O)(=O)NC)c1
InChIInChI=1S/C20H23N5O3S2/c1-3-16-8-4-5-10-18(16)25-14-23-24-20(25)29-13-19(26)22-12-15-7-6-9-17(11-15)30(27,28)21-2/h4-11,14,21H,3,12-13H2,1-2H3,(H,22,26)
InChIKeyYFMJZXCPFUUJJV-UHFFFAOYSA-N
XLogP2.15
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 36543978
N-[2-(2,6-dimethylphenoxy)ethyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55717117
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 31778520
N-(1,1-diphenylpropan-2-yl)-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46435300
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(sulfamoylmethyl)phenyl]acetamide
CID 55546769
N-[(2,4-dichlorophenyl)methyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7262940
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(methoxymethyl)phenyl]acetamide
CID 55714866
N-[3-[[2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]pyridine-4-carboxamide
CID 39678070
N-[4-(cyanomethyl)phenyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55545894
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 35359833
2-(2-ethylbenzimidazol-1-yl)-N-[[3-(methylsulfamoyl)phenyl]methyl]acetamide
CID 34641233
4-[2-(2-ethylanilino)-2-oxoethyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboxamide
CID 55683951

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]acetamide (CID 34645686) is 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]acetamide is CCc1ccccc1-n1cnnc1SCC(=O)NCc1cccc(S(=O)(=O)NC)c1.
What is the InChIKey of 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]acetamide?
The InChIKey is YFMJZXCPFUUJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-3-16-8-4-5-10-18(16)25-14-23-24-20(25)29-13-19(26)22-12-15-7-6-9-17(11-15)30(27,28)21-2/h4-11,14,21H,3,12-13H2,1-2H3,(H,22,26).
What are the key properties of 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]acetamide?
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]acetamide has a molecular weight of 445.57 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]acetamide is sourced from PubChem (CID 34645686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).